PubChemLite - Schembl29412479 (C19H13NO6S2)

Structural Information

Molecular Formula

SMILES

C=CCN1C(=O)/C(=C/C2=CC=C(O2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)/SC1=S

InChI

InChI=1S/C19H13NO6S2/c1-2-5-20-16(21)15(28-19(20)27)9-13-3-4-14(26-13)10-6-11(17(22)23)8-12(7-10)18(24)25/h2-4,6-9H,1,5H2,(H,22,23)(H,24,25)/b15-9-

InChIKey

KFIUTZKPQHPAMP-DHDCSXOGSA-N

Compound name

5-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	416.02571	196.1
[M+Na]+	438.00765	204.4
[M-H]-	414.01115	203.5
[M+NH4]+	433.05225	206.9
[M+K]+	453.98159	198.5
[M+H-H2O]+	398.01569	191.6
[M+HCOO]-	460.01663	204.0
[M+CH3COO]-	474.03228	216.2
[M+Na-2H]-	435.99310	188.3
[M]+	415.01788	199.9
[M]-	415.01898	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.02571

196.1

[M+Na]+

438.00765

204.4

[M-H]-

414.01115

203.5

[M+NH4]+

433.05225

206.9

[M+K]+

453.98159

198.5

[M+H-H2O]+

398.01569

191.6

[M+HCOO]-

460.01663

204.0

[M+CH3COO]-

474.03228

216.2

[M+Na-2H]-

435.99310

188.3

[M]+

415.01788

199.9

[M]-

415.01898

199.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl29412479

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe